N'-[2-(2,4-dimethylphenoxy)ethyl]-N'-methylpentanediamide

• ChemBase编号: 581425
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N(CCOc1c(cc(cc1)C)C)C)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-12-7-8-14(13(2)11-12)21-10-9-18(3)16(20)6-4-5-15(17)19/h7-8,11H,4-6,9-10H2,1-3H3,(H2,17,19)
• InChIKey: PLWPIQSCJQGSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(2,4-dimethylphenoxy)ethyl]-N'-methylpentanediamide
• IUPAC传统名: N'-[2-(2,4-dimethylphenoxy)ethyl]-N'-methylpentanediamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methylpentanediamide

理论计算性质

JChem

• Acid pKa: 16.181513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5504448
• LogD (pH = 7.4): 1.550445
• Log P: 1.550445
• 摩尔折射率: 82.2104 cm^3
• 极化性: 31.689184 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8